methyl 3-(4-chlorophenyl)-2-formamido-3-oxopropanoate

C11H10ClNO4 — CID 14103830

IUPACmethyl 3-(4-chlorophenyl)-2-formamido-3-oxopropanoate
SMILESCOC(=O)C(NC=O)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H10ClNO4/c1-17-11(16)9(13-6-14)10(15)7-2-4-8(12)5-3-7/h2-6,9H,1H3,(H,13,14)
InChIKeyHANRGIBMCZXWAQ-UHFFFAOYSA-N
MW255.66 g/mol
LogP0.81
Rot. Bonds5

About methyl 3-(4-chlorophenyl)-2-formamido-3-oxopropanoate

methyl 3-(4-chlorophenyl)-2-formamido-3-oxopropanoate (PubChem CID 14103830) has the molecular formula C11H10ClNO4 and a molecular weight of 255.66 g/mol. Its IUPAC name is methyl 3-(4-chlorophenyl)-2-formamido-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(4-chlorophenyl)-2-formamido-3-oxopropanoate
PubChem CID14103830
Molecular FormulaC11H10ClNO4
Molecular Weight255.66 g/mol
Exact Mass255.03
IUPAC Namemethyl 3-(4-chlorophenyl)-2-formamido-3-oxopropanoate
SMILESCOC(=O)C(NC=O)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H10ClNO4/c1-17-11(16)9(13-6-14)10(15)7-2-4-8(12)5-3-7/h2-6,9H,1H3,(H,13,14)
InChIKeyHANRGIBMCZXWAQ-UHFFFAOYSA-N
XLogP0.81
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.66
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chlorophenyl)-2-formamido-3-oxopropanoate?
The IUPAC name of methyl 3-(4-chlorophenyl)-2-formamido-3-oxopropanoate (CID 14103830) is methyl 3-(4-chlorophenyl)-2-formamido-3-oxopropanoate.
What is the SMILES notation for methyl 3-(4-chlorophenyl)-2-formamido-3-oxopropanoate?
The canonical SMILES for methyl 3-(4-chlorophenyl)-2-formamido-3-oxopropanoate is COC(=O)C(NC=O)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of methyl 3-(4-chlorophenyl)-2-formamido-3-oxopropanoate?
The InChIKey is HANRGIBMCZXWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO4/c1-17-11(16)9(13-6-14)10(15)7-2-4-8(12)5-3-7/h2-6,9H,1H3,(H,13,14).
What are the key properties of methyl 3-(4-chlorophenyl)-2-formamido-3-oxopropanoate?
methyl 3-(4-chlorophenyl)-2-formamido-3-oxopropanoate has a molecular weight of 255.66 g/mol, XLogP of 0.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chlorophenyl)-2-formamido-3-oxopropanoate is sourced from PubChem (CID 14103830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).